MLatom
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Overview
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Setup
Installation
Source code
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Density Functional Theory (DFT)
Universal ML models
UAIQM
AIQM1
Machine learning potentials
Transfer learning
Single-point calculations
Geometry optimization
Transition states
Frequencies and thermochemistry
Infrared spectra
Molecular dynamics
Quasi-classical molecular dynamics
Vibrational spectra from MD
Surface-hopping dynamics
Active learning
More tutorials
Manual for input file/CLI
Overview
Simulations
Learning
Data
Manual for API
Overview
Data
Models
Simulations
Active learning
MLatom
Index
Index
_
|
A
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
T
|
W
|
X
_
__call__() (mlatom.data.h5md method)
A
add_atom_from_xyz_string() (mlatom.data.molecule method)
add_scalar_properties() (mlatom.data.molecular_database method)
add_scalar_properties_from_file() (mlatom.data.molecular_database method)
add_scalar_property() (mlatom.data.molecule method)
add_xyz_derivative_properties() (mlatom.data.molecular_database method)
add_xyz_derivative_properties_from_file() (mlatom.data.molecular_database method)
add_xyz_derivative_property() (mlatom.data.molecule method)
add_xyz_vectorial_properties() (mlatom.data.molecular_database method)
add_xyz_vectorial_properties_from_file() (mlatom.data.molecular_database method)
add_xyz_vectorial_property() (mlatom.data.molecule method)
ani() (in module mlatom.models)
append() (mlatom.data.molecular_database method)
atom (class in mlatom.data)
atomic_numbers (mlatom.data.molecular_database property)
(mlatom.data.molecule property)
C
charge (mlatom.data.molecule attribute)
charges (mlatom.data.molecular_database property)
close() (mlatom.data.h5md method)
copy() (mlatom.data.atom method)
(mlatom.data.molecular_database method)
(mlatom.data.molecule method)
D
dmc (class in mlatom.simulations)
dpmd() (in module mlatom.models)
dump() (mlatom.data.molecular_database method)
(mlatom.data.molecular_trajectory method)
(mlatom.data.molecule method)
(mlatom.models.model_tree_node method)
E
element_symbols (mlatom.data.molecular_database property)
(mlatom.data.molecule property)
energy_gaps (mlatom.data.molecule property)
excitation_energies (mlatom.data.molecule property)
export() (mlatom.data.h5md method)
F
freq (class in mlatom.simulations)
from_numpy() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
from_smiles_file() (mlatom.data.molecular_database class method)
from_smiles_string() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
from_xyz_file() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
from_xyz_string() (mlatom.data.molecular_database class method)
(mlatom.data.molecule class method)
G
gap() (in module mlatom.models)
generate_initial_conditions() (in module mlatom.initial_conditions)
get_properties() (mlatom.data.molecular_database method)
get_xyz_derivative_properties() (mlatom.data.molecular_database method)
get_xyz_string() (mlatom.data.molecular_database method)
(mlatom.data.molecular_trajectory method)
(mlatom.data.molecule method)
get_xyz_vectorial_properties() (mlatom.data.molecular_database method)
get_zpe() (mlatom.simulations.dmc method)
H
h5 (mlatom.data.h5md attribute)
h5md (class in mlatom.data)
I
id (mlatom.data.molecule attribute)
ids (mlatom.data.molecular_database property)
K
kinetic_energy (mlatom.data.molecule property)
kreg (class in mlatom.models)
L
load() (mlatom.data.molecular_database class method)
(mlatom.data.molecular_trajectory method)
(mlatom.data.molecule method)
(mlatom.simulations.dmc method)
M
mace() (in module mlatom.models)
md (class in mlatom.md)
md.Andersen_thermostat (class in mlatom.md)
md.Nose_Hoover_thermostat (class in mlatom.md)
methods (class in mlatom.models)
mlatom.data
module
mlatom.initial_conditions
module
mlatom.interfaces
module
mlatom.md
module
mlatom.models
module
,
[1]
,
[2]
mlatom.namd
module
mlatom.simulations
module
model_tree_node (class in mlatom.models)
module
mlatom.data
mlatom.initial_conditions
mlatom.interfaces
mlatom.md
mlatom.models
,
[1]
,
[2]
mlatom.namd
mlatom.simulations
molecular_database (class in mlatom.data)
molecular_trajectory (class in mlatom.data)
molecule (class in mlatom.data)
multiplicities (mlatom.data.molecular_database property)
multiplicity (mlatom.data.molecule attribute)
N
nthreads (mlatom.models.methods property)
nuclear_masses (mlatom.data.molecular_database property)
O
optimize_geometry (class in mlatom.simulations)
P
physnet() (in module mlatom.models)
predict() (mlatom.models.kreg method)
(mlatom.models.methods method)
(mlatom.models.model_tree_node method)
R
read_from_numpy() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
read_from_smiles_file() (mlatom.data.molecular_database method)
read_from_smiles_string() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
read_from_xyz_file() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
read_from_xyz_string() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
run() (mlatom.simulations.dmc method)
S
set_properties() (mlatom.data.molecular_database method)
sgdml() (in module mlatom.models)
smiles (mlatom.data.molecular_database property)
(mlatom.data.molecule property)
state_energies (mlatom.data.molecule property)
state_gradients (mlatom.data.molecule property)
surface_hopping_md (class in mlatom.namd)
T
thermochemistry (class in mlatom.simulations)
train() (mlatom.models.kreg method)
W
write() (mlatom.data.h5md method)
write_file_energy_gradients() (mlatom.data.molecular_database method)
write_file_with_hessian() (mlatom.data.molecular_database method)
write_file_with_properties() (mlatom.data.molecular_database method)
write_file_with_smiles() (mlatom.data.molecular_database method)
write_file_with_xyz_coordinates() (mlatom.data.molecular_database method)
(mlatom.data.molecule method)
write_file_with_xyz_derivative_properties() (mlatom.data.molecular_database method)
write_file_with_xyz_vectorial_properties() (mlatom.data.molecular_database method)
X
xyz_coordinates (mlatom.data.molecular_database property)
(mlatom.data.molecule property)